CID 165488

6441-94-7

Structural Information

Molecular Formula
C23H18N4O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C23H18N4O11S3/c1-13-2-8-17(9-3-13)39(31,32)26-19-12-18(40(33,34)35)10-14-11-20(41(36,37)38)22(23(28)21(14)19)25-24-15-4-6-16(7-5-15)27(29)30/h2-12,26,28H,1H3,(H,33,34,35)(H,36,37,38)
InChIKey
TXXKONXNGGPOSG-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.0134 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.02068 220.6
[M+Na]+ 645.00262 228.0
[M+NH4]+ 640.04722 221.5
[M+K]+ 660.97656 224.3
[M-H]- 621.00612 223.0
[M+Na-2H]- 642.98807 245.1
[M]+ 622.01285 223.0
[M]- 622.01395 223.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.